3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(1-methyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 590973
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)cn(nc1)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C18H29N5O4/c1-20(10-11-26-3)8-9-23-14-18(27-17(23)25)4-6-22(7-5-18)16(24)15-12-19-21(2)13-15/h12-13H,4-11,14H2,1-3H3
• InChIKey: GOOOMQGIJFFLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(1-methyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2618427
• LogD (pH = 7.4): -1.489935
• Log P: -0.7039973
• 摩尔折射率: 112.1623 cm^3
• 极化性: 38.424408 Å^3

Provided by Chembridge

• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: -1.62
• LOG S: -1.89